[CP2K-user] Write GTH psedopotential to UPF format using ATOM
Mohammad Shakiba
mshakiba.... at gmail.com
Wed Jul 10 19:50:51 UTC 2019
Hello everyone,
I wanted to use the GTH pseudo potential in Quantum espresso and I used
ATOM compiled with CP2K. However, it does not write the UPF file for me.
Can anyone help me in this regard? Thanks in advance.
My input is the same as in
https://github.com/juerghutter/GTH/tree/master/PBE/Cd/q12 plus the
'&UPF_FILE' as follows:
&PRINT
&UPF_FILE HIGH
FILENAME Cd.UPF
&END
&END
but it does not write the UPF file.
By the way if I cannot generate the UPF file is there anyway to use a UPF
file in CP2K? Or is there any software I can use to convert GTH
pseudopotential to UPF format?
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